N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]hexadecanamide

C32H53NO6 — CID 18595873

About N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]hexadecanamide

N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]hexadecanamide (PubChem CID 18595873) has the molecular formula C32H53NO6 and a molecular weight of 547.78 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]hexadecanamide
• PubChem CID: 18595873
• Molecular Formula: C32H53NO6
• Molecular Weight: 547.78 g/mol
• Exact Mass: 547.39
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]hexadecanamide
• SMILES: C=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1NC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C32H53NO6/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22-28(35)33-29-31(38-25-26-20-17-16-18-21-26)30(36)27(24-34)39-32(29)37-23-4-2/h4,16-18,20-21,27,29-32,34,36H,2-3,5-15,19,22-25H2,1H3,(H,33,35)/t27-,29-,30-,31-,32-/m1/s1
• InChIKey: KTIQIKDHVSVTHJ-CYWWGENVSA-N
• XLogP: 5.82
• TPSA: 97.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.78
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]hexadecanamide?

The IUPAC name of N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]hexadecanamide (CID 18595873) is N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]hexadecanamide.

What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]hexadecanamide?

The canonical SMILES for N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]hexadecanamide is C=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1NC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]hexadecanamide?

The InChIKey is KTIQIKDHVSVTHJ-CYWWGENVSA-N. The full InChI is InChI=1S/C32H53NO6/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22-28(35)33-29-31(38-25-26-20-17-16-18-21-26)30(36)27(24-34)39-32(29)37-23-4-2/h4,16-18,20-21,27,29-32,34,36H,2-3,5-15,19,22-25H2,1H3,(H,33,35)/t27-,29-,30-,31-,32-/m1/s1.

What are the key properties of N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]hexadecanamide?

N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]hexadecanamide has a molecular weight of 547.78 g/mol, XLogP of 5.82, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]hexadecanamide is sourced from PubChem (CID 18595873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).